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DFT and molecular docking investigations of oxicam derivatives

Y Shyma Mary¹, Y Sheena Mary¹, K S Resmi¹

¹Department of Physics, Fatima Mata National College (Autonomous), Kollam, Kerala, India.

|August 8, 2019

Abstract:

The organic molecule tenoxicam and similar derivatives, piroxicam and isoxicam have been studied by quantum chemical theory (DFT), FT-Raman and FT-IR. By FMOs energies the charge transfer inside the molecules are obtained. The UV-Vis spectra of the compounds are simulated to study the electronic transition in the target molecules. By using natural bond orbital (NBO), charge delocalization analyzes arising from hyper conjugative interactions and the stability of the molecules are obtained. First order hyperpolarizability of piroxicam is higher than that of isoxicam and tenoxicam. The reactive areas are thoroughly studied by MEP. Prediction of Activity Spectra gives activities, anti-inflammatory, CYP2C9 substrate and gout treatment. Docked ligands form a stable complex with the receptors.

Keywords:

DFT FT-IR FT-Raman MEP Molecular docking Organic chemistry Pharmaceutical chemistry Theoretical chemistry

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